Ligand- and structure-based virtual screening of Lamiaceae diterpenes with potential activity against a novel coronavirus (2019-nCoV)

Current Topics in Medicinal Chemistry
Gabriela Cristina Soares RodriguesMarcus Tullius Scotti

Abstract

The emergence of a new coronavirus (CoV), named 2019-nCoV, in an outbreak located in the city of Wuhan, China, has resulted in the death more than 3,400 people this year alone and has caused worldwide alarm, particularly following previous CoV epidemics, including the Severe Acute Respiratory Syndrome (SARS) in 2003 and the Middle East Respiratory Syndrome (MERS) in 2012. No treatment currently exists for infections caused by CoVs; however, some natural products may represent potential treatment resources, such as those that contain diterpenes. This study aimed to use computational methods to perform a virtual screen (VS) of candidate diterpenes with the potential to act as CoV inhibitors. 1,955 diterpenes, derived from a Nepetoideae subfamily (Lamiaceae), were selected using the SistematX tool (https://sistematx.ufpb.br), which were used to make predictions. From the ChEMBL database, 3 sets of chemical structures were selected for the construction of predictive models. The chemical structures of molecules with known activity against SARS CoV, two of which were tested for activity against specific viral proteins and one of which was tested for activity against the virus itself, were classified according to their pIC50 values [-...Continue Reading

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Citations

Jan 21, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Konstantina VougogiannopoulouAlexios-Leandros Skaltsounis
May 21, 2021·Journal of Chemical Information and Modeling·Renan P O CostaMarcus T Scotti

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